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    Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy

    204903_135717_jp509958d__2_.pdf (569.0Kb)
    Access Status
    Open access
    Authors
    De La Pierre, Marco
    Demichelis, Raffaella
    Wehrmeister, U.
    Jacob, D.
    Raiteri, Paolo
    Gale, Julian
    Orlando, R.
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    De La Pierre, M. and Demichelis, R. and Wehrmeister, U. and Jacob, D. and Raiteri, P. and Gale, J. and Orlando, R. 2014. Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy. The Journal of Physical Chemistry C. 118: pp. 27493-27501.
    Source Title
    The Journal of Physical Chemistry C
    DOI
    10.1021/jp509958d
    ISSN
    1932-7447
    School
    Department of Applied Chemistry
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DP0986999
    http://purl.org/au-research/grants/arc/FT120100462
    http://purl.org/au-research/grants/arc/FT130100463
    Remarks

    This research was supported under Australian Research Council Grants: Funding through Discovery DP0986999, Future Fellowships FT120100462 and FT130100463.

    This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/jp509958d, see http://pubs.acs.org/page/policy/articlesonrequest/index.html

    URI
    http://hdl.handle.net/20.500.11937/46002
    Collection
    • Curtin Research Publications
    Abstract

    First-principles Raman spectra have been computed for several new vaterite structural models that have been recently proposed, and compared with spectra recorded on a set of biogenic, geological and synthetic samples. This set includes new measurements collected on Herdamania momus spicules (Great Barrier Reef, Queensland, Australia), which are known to have purity and crystallinity that are higher than for other biogenic samples. Overall, due to the close structural connection between the various models, the computed Raman spectra are found to be broadly similar. However, the spectra obtained for the two most stable models (monoclinic C2 and trigonal P3221, corresponding to two different polytypes of vaterite) exhibit features that are in excellent agreement with the experimental spectra, whereas the other theoretical structures show minor peaks that are not observed experimentally. When comparing the spectra for the two lowest energy structural models (C2 and P3221), the differences are too small to discriminate between these candidates. The Raman spectrum of Herdamania momus is of higher quality with respect to spectra obtained in previous studies on other biogenic samples. However, there is no significant and systematic difference with respect to samples of geological and synthetic origin.

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